ethyl 2-[[(1R)-1-(2,5-difluorophenyl)ethyl]-methylamino]acetate

C13H17F2NO2 — CID 94417360

IUPACethyl 2-[[(1R)-1-(2,5-difluorophenyl)ethyl]-methylamino]acetate
SMILESCCOC(=O)CN(C)[C@H](C)c1cc(F)ccc1F
InChIInChI=1S/C13H17F2NO2/c1-4-18-13(17)8-16(3)9(2)11-7-10(14)5-6-12(11)15/h5-7,9H,4,8H2,1-3H3/t9-/m1/s1
InChIKeyCXWCXNNQPBTAPI-SECBINFHSA-N
MW257.28 g/mol
LogP2.52
Rot. Bonds5

About ethyl 2-[[(1R)-1-(2,5-difluorophenyl)ethyl]-methylamino]acetate

ethyl 2-[[(1R)-1-(2,5-difluorophenyl)ethyl]-methylamino]acetate (PubChem CID 94417360) has the molecular formula C13H17F2NO2 and a molecular weight of 257.28 g/mol. Its IUPAC name is ethyl 2-[[(1R)-1-(2,5-difluorophenyl)ethyl]-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(1R)-1-(2,5-difluorophenyl)ethyl]-methylamino]acetate
PubChem CID94417360
Molecular FormulaC13H17F2NO2
Molecular Weight257.28 g/mol
Exact Mass257.12
IUPAC Nameethyl 2-[[(1R)-1-(2,5-difluorophenyl)ethyl]-methylamino]acetate
SMILESCCOC(=O)CN(C)[C@H](C)c1cc(F)ccc1F
InChIInChI=1S/C13H17F2NO2/c1-4-18-13(17)8-16(3)9(2)11-7-10(14)5-6-12(11)15/h5-7,9H,4,8H2,1-3H3/t9-/m1/s1
InChIKeyCXWCXNNQPBTAPI-SECBINFHSA-N
XLogP2.52
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(2,5-difluorophenyl)ethyl-methylamino]-N-propylacetamide
CID 60503075
ethyl 2-[[(1R)-1-(2-methoxyphenyl)ethyl]-methylamino]acetate
CID 94157373
ethyl 5-amino-5-(2,5-difluorophenyl)-3-methylpentanoate
CID 62935187
1-[2-[1-(2,5-difluorophenyl)ethyl-methylamino]acetyl]imidazolidin-2-one
CID 56815809
ethyl 2-(2,4-difluoro-N-methylanilino)acetate
CID 115257298
ethyl 5-amino-5-(2,5-difluorophenyl)pentanoate
CID 60861649
3-[1-(2,5-difluorophenyl)ethyl-methylamino]-3-oxopropanoic acid
CID 55049111
N-[1-(2,5-difluorophenyl)ethyl]-N-methylhexanamide
CID 86925812
N-(3-chloro-4-fluorophenyl)-2-[1-(2,5-difluorophenyl)ethyl-methylamino]acetamide
CID 60514650
2,2,2-trifluoroethyl N-[1-(2,5-difluorophenyl)ethyl]-N-methylcarbamate
CID 61067667
2-(1-aminocyclobutyl)-N-[1-(2,5-difluorophenyl)ethyl]-N-methylacetamide
CID 79853913
ethyl 3-(2,5-difluorophenyl)-2-fluoro-3-hydroxypropanoate
CID 79366836

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(1R)-1-(2,5-difluorophenyl)ethyl]-methylamino]acetate?
The IUPAC name of ethyl 2-[[(1R)-1-(2,5-difluorophenyl)ethyl]-methylamino]acetate (CID 94417360) is ethyl 2-[[(1R)-1-(2,5-difluorophenyl)ethyl]-methylamino]acetate.
What is the SMILES notation for ethyl 2-[[(1R)-1-(2,5-difluorophenyl)ethyl]-methylamino]acetate?
The canonical SMILES for ethyl 2-[[(1R)-1-(2,5-difluorophenyl)ethyl]-methylamino]acetate is CCOC(=O)CN(C)[C@H](C)c1cc(F)ccc1F.
What is the InChIKey of ethyl 2-[[(1R)-1-(2,5-difluorophenyl)ethyl]-methylamino]acetate?
The InChIKey is CXWCXNNQPBTAPI-SECBINFHSA-N. The full InChI is InChI=1S/C13H17F2NO2/c1-4-18-13(17)8-16(3)9(2)11-7-10(14)5-6-12(11)15/h5-7,9H,4,8H2,1-3H3/t9-/m1/s1.
What are the key properties of ethyl 2-[[(1R)-1-(2,5-difluorophenyl)ethyl]-methylamino]acetate?
ethyl 2-[[(1R)-1-(2,5-difluorophenyl)ethyl]-methylamino]acetate has a molecular weight of 257.28 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(1R)-1-(2,5-difluorophenyl)ethyl]-methylamino]acetate is sourced from PubChem (CID 94417360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).